Free Energy Differences

Main content

Most chemical quantities of interest, like binding constants, solubilities, adsorption coefficients and chemical potentials, are directly related to the free energy. Since the development of computer simulation methods, it has been attempted to compute the free energy by a variety of statistical-mechanical formulae and procedures. Improvements and alternatives to the existing methodology are being investigated and the developed techniques are applied to complex biomolecular systems.

Major Algorithmic Contributions

  • Calculation of free energy via indirect, unphysical pathways [91.02]
  • One-step perturbation technique to compute relative free energies [96.15]
  • Improved one-step perturbation method to compute free energies [01.42]
  • A technique to compute entropic contributions to co-solvent binding to solutes [04.04]
  • A method to obtain free-energy differences using hidden restraints [06.25]
  • Improved one-simulation method, EDS, to compute free energies [07.10, 08.08, 09.01, 09.15, 11.20, 11.32, 12.06, 12.18, 13.08, 13.09, 13.16, 13.17, 13.22, 14.01]
  • A technique to obtain free energies using flexible constraints [07.13]
  • A method to probe ligand-binding sites [12.35]

The references to publications are coded according to the IGC MD publication list (PDF, 959 KB).

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Fri Jun 23 04:12:54 CEST 2017
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